Hf1Se8Zr3

MatHub2d-1486-Hf1Se8Zr3

Basic properties

Property Value
Space group (1, 'P1')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.87
Free energy (eV) -77.940
Free energy / atom (eV) -6.495

Lattice Parameters (basic)

a, b, c (Å): 6.404 7.387 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.407 7.390 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Hf1Se8Zr3
Property Value
Band gap 0.87 eV
E-fermi -4.005 eV
Vacuum level 2.029 eV
VBM -4.238 eV
CBM -3.368 eV
Work function 6.034 eV
Direct gap No

Density of States (DOS)

Hf1Se8Zr3



Vacuum potential

Hf1Se8Zr3
Property Value
Band gap 0.87 eV
E-fermi -4.005 eV
Vacuum level 2.029 eV
VBM -4.238 eV
CBM -3.368 eV
Work function 6.034 eV

Elastic constant

Cij (N/m) xx yy xy
xx 43.717 8.368 0.000
yy 8.368 32.244 0.000
xy 0.000 0.000 12.671
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1582